4-[2-[10-(3-methylphenyl)anthracen-9-yl]-9-[4-(2-methylprop-2-enoyloxy)butyl]fluoren-9-yl]butyl 2-methylprop-2-enoate

C50H48O4 — CID 134419461

IUPAC4-[2-[10-(3-methylphenyl)anthracen-9-yl]-9-[4-(2-methylprop-2-enoyloxy)butyl]fluoren-9-yl]butyl 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OCCCCC1(CCCCOC(=O)C(=C)C)c2ccccc2-c2ccc(-c3c4ccccc4c(-c4cccc(C)c4)c4ccccc34)cc21
InChIInChI=1S/C50H48O4/c1-33(2)48(51)53-29-14-12-27-50(28-13-15-30-54-49(52)34(3)4)44-24-11-10-19-38(44)39-26-25-37(32-45(39)50)47-42-22-8-6-20-40(42)46(36-18-16-17-35(5)31-36)41-21-7-9-23-43(41)47/h6-11,16-26,31-32H,1,3,12-15,27-30H2,2,4-5H3
InChIKeyDIJQPZFSIMTLEP-UHFFFAOYSA-N
MW712.93 g/mol
LogP12.48
Rot. Bonds14

About 4-[2-[10-(3-methylphenyl)anthracen-9-yl]-9-[4-(2-methylprop-2-enoyloxy)butyl]fluoren-9-yl]butyl 2-methylprop-2-enoate

4-[2-[10-(3-methylphenyl)anthracen-9-yl]-9-[4-(2-methylprop-2-enoyloxy)butyl]fluoren-9-yl]butyl 2-methylprop-2-enoate (PubChem CID 134419461) has the molecular formula C50H48O4 and a molecular weight of 712.93 g/mol. Its IUPAC name is 4-[2-[10-(3-methylphenyl)anthracen-9-yl]-9-[4-(2-methylprop-2-enoyloxy)butyl]fluoren-9-yl]butyl 2-methylprop-2-enoate.

Molecular Properties

Compound Name4-[2-[10-(3-methylphenyl)anthracen-9-yl]-9-[4-(2-methylprop-2-enoyloxy)butyl]fluoren-9-yl]butyl 2-methylprop-2-enoate
PubChem CID134419461
Molecular FormulaC50H48O4
Molecular Weight712.93 g/mol
Exact Mass712.36
IUPAC Name4-[2-[10-(3-methylphenyl)anthracen-9-yl]-9-[4-(2-methylprop-2-enoyloxy)butyl]fluoren-9-yl]butyl 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OCCCCC1(CCCCOC(=O)C(=C)C)c2ccccc2-c2ccc(-c3c4ccccc4c(-c4cccc(C)c4)c4ccccc34)cc21
InChIInChI=1S/C50H48O4/c1-33(2)48(51)53-29-14-12-27-50(28-13-15-30-54-49(52)34(3)4)44-24-11-10-19-38(44)39-26-25-37(32-45(39)50)47-42-22-8-6-20-40(42)46(36-18-16-17-35(5)31-36)41-21-7-9-23-43(41)47/h6-11,16-26,31-32H,1,3,12-15,27-30H2,2,4-5H3
InChIKeyDIJQPZFSIMTLEP-UHFFFAOYSA-N
XLogP12.48
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds14
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500712.93
LogP ≤ 512.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

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Related Compounds

5-[2-[10-(4-methylphenyl)anthracen-9-yl]-9-(5-prop-2-enoyloxypentyl)fluoren-9-yl]pentyl prop-2-enoate
CID 134419462
5-[2-(10-methylanthracen-9-yl)-9-(5-prop-2-enoyloxypentyl)fluoren-9-yl]pentyl prop-2-enoate
CID 134419448
9-(9,9-dioctylfluoren-2-yl)-10-(9-heptyl-9-octylfluoren-2-yl)anthracene
CID 142821206
2-[9-[2-(2-methylprop-2-enoyloxy)ethyl]-2,7-dinaphthalen-2-ylfluoren-9-yl]ethyl 2-methylprop-2-enoate
CID 169209798
[2-[10-[9-(propanoyloxymethyl)-9-(3-prop-2-enoyloxypropyl)fluoren-2-yl]anthracen-9-yl]-9-(3-prop-2-enoyloxypropyl)fluoren-9-yl]methyl propanoate
CID 118652615
9-(9,9-dimethylfluoren-2-yl)-10-[10-(9,9-dipentylfluoren-2-yl)anthracen-9-yl]anthracene
CID 58782718
8-[4-[5-[7-[5-[4-[8-(2-methylprop-2-enoyloxy)octoxy]phenyl]thiophen-2-yl]-9,9-dipropylfluoren-2-yl]thiophen-2-yl]phenoxy]octyl 2-methylprop-2-enoate
CID 101166959
[4-[10-[4-(9,9-dihexylfluorene-2-carbonyl)phenyl]anthracen-9-yl]phenyl]-(9,9-dihexylfluoren-2-yl)methanone
CID 102418466
9-(9,9-dihexylfluoren-2-yl)anthracene
CID 71619170
4-(3-methylphenyl)butyl 2-methylprop-2-enoate
CID 174548240
2-(2-methylprop-2-enoyloxy)ethyl 2-methylprop-2-enoate;toluene
CID 163489883
ethyl 2-(9,9-dioctylfluoren-2-yl)benzoate
CID 67476761

Frequently Asked Questions

What is the IUPAC name of 4-[2-[10-(3-methylphenyl)anthracen-9-yl]-9-[4-(2-methylprop-2-enoyloxy)butyl]fluoren-9-yl]butyl 2-methylprop-2-enoate?
The IUPAC name of 4-[2-[10-(3-methylphenyl)anthracen-9-yl]-9-[4-(2-methylprop-2-enoyloxy)butyl]fluoren-9-yl]butyl 2-methylprop-2-enoate (CID 134419461) is 4-[2-[10-(3-methylphenyl)anthracen-9-yl]-9-[4-(2-methylprop-2-enoyloxy)butyl]fluoren-9-yl]butyl 2-methylprop-2-enoate.
What is the SMILES notation for 4-[2-[10-(3-methylphenyl)anthracen-9-yl]-9-[4-(2-methylprop-2-enoyloxy)butyl]fluoren-9-yl]butyl 2-methylprop-2-enoate?
The canonical SMILES for 4-[2-[10-(3-methylphenyl)anthracen-9-yl]-9-[4-(2-methylprop-2-enoyloxy)butyl]fluoren-9-yl]butyl 2-methylprop-2-enoate is C=C(C)C(=O)OCCCCC1(CCCCOC(=O)C(=C)C)c2ccccc2-c2ccc(-c3c4ccccc4c(-c4cccc(C)c4)c4ccccc34)cc21.
What is the InChIKey of 4-[2-[10-(3-methylphenyl)anthracen-9-yl]-9-[4-(2-methylprop-2-enoyloxy)butyl]fluoren-9-yl]butyl 2-methylprop-2-enoate?
The InChIKey is DIJQPZFSIMTLEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H48O4/c1-33(2)48(51)53-29-14-12-27-50(28-13-15-30-54-49(52)34(3)4)44-24-11-10-19-38(44)39-26-25-37(32-45(39)50)47-42-22-8-6-20-40(42)46(36-18-16-17-35(5)31-36)41-21-7-9-23-43(41)47/h6-11,16-26,31-32H,1,3,12-15,27-30H2,2,4-5H3.
What are the key properties of 4-[2-[10-(3-methylphenyl)anthracen-9-yl]-9-[4-(2-methylprop-2-enoyloxy)butyl]fluoren-9-yl]butyl 2-methylprop-2-enoate?
4-[2-[10-(3-methylphenyl)anthracen-9-yl]-9-[4-(2-methylprop-2-enoyloxy)butyl]fluoren-9-yl]butyl 2-methylprop-2-enoate has a molecular weight of 712.93 g/mol, XLogP of 12.48, 14 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[10-(3-methylphenyl)anthracen-9-yl]-9-[4-(2-methylprop-2-enoyloxy)butyl]fluoren-9-yl]butyl 2-methylprop-2-enoate is sourced from PubChem (CID 134419461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).